4YS1

Human Aldose Reductase complexed with a ligand with an IDD structure (2) at 1.07 A.

Summary for 4YS1

• Entry DOI: 10.2210/pdb4ys1/pdb
• Related: 1US0 4PUU 4PUW 4Q7B 4QBX 4QR6 4RPQ
• Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, ... (4 entities in total)
• Functional Keywords: tim barrel, oxidoreductase, inhibitor, complex
• Biological source: Homo sapiens (Human)
• Cellular location: Cytoplasm: P15121
• Total number of polymer chains: 1
• Total formula weight: 36989.04

Authors

Rechlin, C.,Heine, A.,Klebe, G. (deposition date: 2015-03-16, release date: 2016-03-23, Last modification date: 2024-01-10)

• Primary citation: Rechlin, C.,Scheer, F.,Terwesten, F.,Wulsdorf, T.,Pol, E.,Fridh, V.,Toth, P.,Diederich, W.E.,Heine, A.,Klebe, G.; Price for Opening the Transient Specificity Pocket in Human Aldose Reductase upon Ligand Binding: Structural, Thermodynamic, Kinetic, and Computational Analysis.; ACS Chem. Biol., 12:1397-1415, 2017; PubMed: 28287700; DOI: 10.1021/acschembio.7b00062

Experimental method

X-RAY DIFFRACTION (1.07 Å)